1-(2-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-5-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 389639
• Molecular Formular: C24H32N2O3
• Molecular Mass: 396.52248
• Monoisotopic Mass: 396.24129289
• SMILES: c1(c(CNC2Cc3c(C2)cccc3)ccc(c1)OC)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNC1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H32N2O3/c1-28-23-9-8-20(15-25-21-12-18-6-2-3-7-19(18)13-21)24(14-23)29-17-22(27)16-26-10-4-5-11-26/h2-3,6-9,14,21-22,25,27H,4-5,10-13,15-17H2,1H3
• InChIKey: JEJCURIGNCCPGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-5-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-{2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methoxyphenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-{2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methoxyphenoxy}-3-(1-pyrrolidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1264415
• LogD (pH = 7.4): -0.14784834
• Log P: 3.1231492
• Molar Refractivity: 116.1024 cm^3
• Polarizability: 45.435955 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.42
• LOG S: -2.94
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 8